CAS 124750-59-0

1 2D Structure

CAS 124750-59-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

2.1.2 InChI

InChI=1S/C10H14N2O4/c1-4-5-6-11-7(9(13)15-2)8(12-6)10(14)16-3/h4-5H2,1-3H3,(H,11,12)

2.1.3 InChI Key

FGBHVVBYDOTMMD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=NC(=C(N1)C(=O)OC)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 124750-59-0

2. 2-propyl-1h-imidazole-4,5-dicarboxylic Acid Dimethyl Ester

3. 1h-imidazole-4,5-dicarboxylic Acid, 2-propyl-, Dimethyl Ester

4. Schembl784

5. Dtxsid80570231

6. 1h-imidazole-4,5-dicarboxylic Acid, 2-propyl-, 4,5-dimethyl Ester

7. Mfcd09743546

8. Zinc21297655

9. Akos015914937

10. 2-n-propyl-4,5-dicarbomethoxyimidazole

11. 4,5-dicarbomethoxy-2-n-propylimidazole

12. As-71868

13. 2-propyl-4,5-bis(methoxycarbonyl)-imidazole

14. Cs-0152408

15. Ft-0657730

16. E76022

17. 750p590

18. A805290

19. J-520360

20. 2-propyl-1h-imidazole-4,5-dicarboxylicaciddimethylester

21. 1h-imidazole-4,5-dicarboxylic Acid,2-propyl-,dimethyl Ester

22. 4,5-dimethyl 2-propyl-1h-imidazole-4,5-dicarboxylate

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₂O₄
Molecular Weight	226.23 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	226.09535693 g/mol
Monoisotopic Mass	226.09535693 g/mol
Topological Polar Surface Area	81.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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